4-[(3~{S})-8,8-dimethyl-3,4-dihydro-2~{H}-pyrano[2,3-f]chromen-3-yl]-2-methoxy-benzene-1,3-diol
CNP0216592.2 · C21H22O5 · View on COCONUT ↗
Identifiers
| IUPAC Name | 4-[(3~{S})-8,8-dimethyl-3,4-dihydro-2~{H}-pyrano[2,3-f]chromen-3-yl]-2-methoxy-benzene-1,3-diol |
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| COCONUT ID | CNP0216592.2 |
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| InChIKey | SBQBKTSYEKPBJF-CYBMUJFWSA-N |
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| InChI | InChI=1S/C21H22O5/c1-21(2)9-8-15-17(26-21)7-4-12-10-13(11-25-19(12)15)14-5-6-16(22)20(24-3)18(14)23/h4-9,13,22-23H,10-11H2,1-3H3/t13-/m1/s1 |
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| SMILES | COC1=C(O)C=CC([C@H]2COC3=C(C=CC4=C3C=CC(C)(C)O4)C2)=C1O |
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Properties
| Molecular Formula | C21H22O5 |
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| Molecular Weight | 354.40 |
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| Exact Mass | 354.14672 |
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| Log P (ALogP) | 4.01 |
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| TPSA | 68.15 |
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| H-Bond Donors / Acceptors | 2 / 5 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.85 |
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| NP-likeness | 2.60 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Isoflavonoids |
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| NP Class | Isoflavanones |
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| Chemical Superclass | Phenylpropanoids and polyketides |
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| Chemical Class | Isoflavonoids |
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| Chemical Subclass | Pyranoisoflavonoids |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
